laegr
Python package to extract graph structure of local atomic environment and build GNN to predict atomic properties (Potential Energy)
Installation
In a virtualenv (see these instructions if you need to create one):
pip3 install laegr
Releases
| Version | Released | Bullseye Python 3.9 |
Bookworm Python 3.11 |
Files |
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| 1.1 | 2023-09-24 | |||
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| 1.0 | 2023-04-15 | |||
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